3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

C29H28F3N7O2 — CID 51360327

IUPAC3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCc1cccc(C)c1-n1nnnc1C(c1ccccc1OC(F)(F)F)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C29H28F3N7O2/c1-18-8-7-9-19(2)25(18)39-27(34-35-36-39)26(21-10-3-6-13-24(21)41-29(30,31)32)37-16-14-20(15-17-37)38-23-12-5-4-11-22(23)33-28(38)40/h3-13,20,26H,14-17H2,1-2H3,(H,33,40)
InChIKeyLIEWTNULSNRWKR-UHFFFAOYSA-N
MW563.58 g/mol
LogP5.25
Rot. Bonds6

About 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 51360327) has the molecular formula C29H28F3N7O2 and a molecular weight of 563.58 g/mol. Its IUPAC name is 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID51360327
Molecular FormulaC29H28F3N7O2
Molecular Weight563.58 g/mol
Exact Mass563.23
IUPAC Name3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCc1cccc(C)c1-n1nnnc1C(c1ccccc1OC(F)(F)F)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIInChI=1S/C29H28F3N7O2/c1-18-8-7-9-19(2)25(18)39-27(34-35-36-39)26(21-10-3-6-13-24(21)41-29(30,31)32)37-16-14-20(15-17-37)38-23-12-5-4-11-22(23)33-28(38)40/h3-13,20,26H,14-17H2,1-2H3,(H,33,40)
InChIKeyLIEWTNULSNRWKR-UHFFFAOYSA-N
XLogP5.25
TPSA93.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.58
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 51360327) is 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is Cc1cccc(C)c1-n1nnnc1C(c1ccccc1OC(F)(F)F)N1CCC(n2c(=O)[nH]c3ccccc32)CC1.
What is the InChIKey of 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is LIEWTNULSNRWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N7O2/c1-18-8-7-9-19(2)25(18)39-27(34-35-36-39)26(21-10-3-6-13-24(21)41-29(30,31)32)37-16-14-20(15-17-37)38-23-12-5-4-11-22(23)33-28(38)40/h3-13,20,26H,14-17H2,1-2H3,(H,33,40).
What are the key properties of 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 563.58 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 51360327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).